2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3,4-dihydroisoquinolin-1-one

C17H23NO2 — CID 104549927

IUPAC2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCC1CCC(O)(CN2CCc3ccccc3C2=O)CC1
InChIInChI=1S/C17H23NO2/c1-13-6-9-17(20,10-7-13)12-18-11-8-14-4-2-3-5-15(14)16(18)19/h2-5,13,20H,6-12H2,1H3
InChIKeyDHFNKCZMCDQLAB-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.63
Rot. Bonds2

About 2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3,4-dihydroisoquinolin-1-one

2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 104549927) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID104549927
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCC1CCC(O)(CN2CCc3ccccc3C2=O)CC1
InChIInChI=1S/C17H23NO2/c1-13-6-9-17(20,10-7-13)12-18-11-8-14-4-2-3-5-15(14)16(18)19/h2-5,13,20H,6-12H2,1H3
InChIKeyDHFNKCZMCDQLAB-UHFFFAOYSA-N
XLogP2.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Benzoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 570005
2-(2-Methylbenzoyl)-1,2,3,4-tetrahydroisoquinoline
CID 576973
2-(2-Phenylethyl)-1,3(2H,4H)-isoquinolinedione
CID 713096
2-benzyl-1,3(2H,4H)-isoquinolinedione
CID 272514
US11807646, Example 121
CID 139369977
US11807646, Example 145
CID 139375611
2-(4-Methylbenzoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 653458
(3-fluoro-4-methylphenyl)-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 44414345
1(2H)-Isocarbostyril, 3,4-dihydro-2,3-dimethyl-4-phenyl-, (E)-
CID 39052
(3S)-2-benzoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 833245
(3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 833247
[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-methylphenyl)methanone
CID 8721827

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3,4-dihydroisoquinolin-1-one (CID 104549927) is 2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3,4-dihydroisoquinolin-1-one is CC1CCC(O)(CN2CCc3ccccc3C2=O)CC1.
What is the InChIKey of 2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is DHFNKCZMCDQLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-13-6-9-17(20,10-7-13)12-18-11-8-14-4-2-3-5-15(14)16(18)19/h2-5,13,20H,6-12H2,1H3.
What are the key properties of 2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3,4-dihydroisoquinolin-1-one?
2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 273.38 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 104549927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).